7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

Details

• Internal ID: 6bb9027e-d3d2-4bee-add9-0b65f48eee7c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CCC3C2=CCC(C3)(C)C=C)(C)C(=O)O
• SMILES (Isomeric): CC12CCCC(C1CCC3C2=CCC(C3)(C)C=C)(C)C(=O)O
• InChI: InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,9,14,16H,1,6-8,10-13H2,2-4H3,(H,21,22)
• InChI Key: TVHDZSRRHQKNEZ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.50

Synonyms

• CHEBI:181342
• AKOS040738327
• NCGC00385046-01
• NCGC00385046-01_C20H30O2_Pimara-9(11),15-dien-18-oic acid
• 7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2808	Q13133	LXR-alpha	180 nM	EC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.75%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.19%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.63%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.36%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.76%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.30%	91.19%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.53%	82.05%

Plants that contains it

• Cannabis sativa
• Eleutherococcus brachypus
• Helichrysum setosum

Cross-Links

• PubChem: 14239484
• LOTUS: LTS0151964
• wikiData: Q105025573